2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid

C22H38O3S — CID 23505386

IUPAC2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid
SMILESCCCCCCCCOc1cccc(C(C)(C)CC(C)(C)C)c1S(=O)O
InChIInChI=1S/C22H38O3S/c1-7-8-9-10-11-12-16-25-19-15-13-14-18(20(19)26(23)24)22(5,6)17-21(2,3)4/h13-15H,7-12,16-17H2,1-6H3,(H,23,24)
InChIKeyIEAPOJLFVRSBSK-UHFFFAOYSA-N
MW382.61 g/mol
LogP6.72
Rot. Bonds11

About 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid

2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid (PubChem CID 23505386) has the molecular formula C22H38O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid
PubChem CID23505386
Molecular FormulaC22H38O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Name2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid
SMILESCCCCCCCCOc1cccc(C(C)(C)CC(C)(C)C)c1S(=O)O
InChIInChI=1S/C22H38O3S/c1-7-8-9-10-11-12-16-25-19-15-13-14-18(20(19)26(23)24)22(5,6)17-21(2,3)4/h13-15H,7-12,16-17H2,1-6H3,(H,23,24)
InChIKeyIEAPOJLFVRSBSK-UHFFFAOYSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
1-tert-butyl-2-heptoxybenzene
CID 64763672
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
2-octadecoxybenzenesulfonic acid
CID 154123523
3-tetradecoxybenzene-1,2-diol
CID 152769078
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
1,2,3-trihexadecoxybenzene
CID 15518170
1,2,3-tridodecoxybenzene
CID 11308140
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
2,3-dipentoxyphenol
CID 57426098

Frequently Asked Questions

What is the IUPAC name of 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid?
The IUPAC name of 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid (CID 23505386) is 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid.
What is the SMILES notation for 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid?
The canonical SMILES for 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid is CCCCCCCCOc1cccc(C(C)(C)CC(C)(C)C)c1S(=O)O.
What is the InChIKey of 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid?
The InChIKey is IEAPOJLFVRSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S/c1-7-8-9-10-11-12-16-25-19-15-13-14-18(20(19)26(23)24)22(5,6)17-21(2,3)4/h13-15H,7-12,16-17H2,1-6H3,(H,23,24).
What are the key properties of 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid?
2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid has a molecular weight of 382.61 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid is sourced from PubChem (CID 23505386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).